3-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidine-1-carbonyl]-4-fluorobenzene-1-sulfonamide

• ChemBase ID: 818164
• Molecular Formular: C16H24FN3O3S
• Molecular Mass: 357.4434632
• Monoisotopic Mass: 357.15224086
• SMILES: N1(C(=O)c2cc(S(=O)(=O)N)ccc2F)C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C16H24FN3O3S/c1-4-5-11-9-20(10-15(11)19(2)3)16(21)13-8-12(24(18,22)23)6-7-14(13)17/h6-8,11,15H,4-5,9-10H2,1-3H3,(H2,18,22,23)/t11-,15-/m1/s1
• InChIKey: BRQRMTBAUVWQHC-IAQYHMDHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidine-1-carbonyl]-4-fluorobenzene-1-sulfonamide
• IUPAC Traditional name: 3-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidine-1-carbonyl]-4-fluorobenzenesulfonamide
• Synonyms: 3-{[(3S*,4R*)-3-(dimethylamino)-4-propyl-1-pyrrolidinyl]carbonyl}-4-fluorobenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.670279
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8682195
• LogD (pH = 7.4): -0.29953626
• Log P: 0.9379301
• Molar Refractivity: 91.5082 cm^3
• Polarizability: 35.542908 Å^3
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.04
• LOG S: -3.15
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 5